6'-(diethylamino)-2'-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-3'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C41H40N2O4 — CID 139629894

IUPAC6'-(diethylamino)-2'-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-3'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(OC)c(N(c3ccc(C)cc3C)c3ccc(C)cc3C)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C41H40N2O4/c1-8-42(9-2)29-16-17-32-37(22-29)46-38-24-39(45-7)36(23-33(38)41(32)31-13-11-10-12-30(31)40(44)47-41)43(34-18-14-25(3)20-27(34)5)35-19-15-26(4)21-28(35)6/h10-24H,8-9H2,1-7H3
InChIKeyHLEIFWXHYJHTIE-UHFFFAOYSA-N
MW624.78 g/mol
LogP9.81
Rot. Bonds7

About 6'-(diethylamino)-2'-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-3'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one

6'-(diethylamino)-2'-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-3'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139629894) has the molecular formula C41H40N2O4 and a molecular weight of 624.78 g/mol. Its IUPAC name is 6'-(diethylamino)-2'-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-3'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name6'-(diethylamino)-2'-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-3'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139629894
Molecular FormulaC41H40N2O4
Molecular Weight624.78 g/mol
Exact Mass624.30
IUPAC Name6'-(diethylamino)-2'-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-3'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(OC)c(N(c3ccc(C)cc3C)c3ccc(C)cc3C)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C41H40N2O4/c1-8-42(9-2)29-16-17-32-37(22-29)46-38-24-39(45-7)36(23-33(38)41(32)31-13-11-10-12-30(31)40(44)47-41)43(34-18-14-25(3)20-27(34)5)35-19-15-26(4)21-28(35)6/h10-24H,8-9H2,1-7H3
InChIKeyHLEIFWXHYJHTIE-UHFFFAOYSA-N
XLogP9.81
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.78
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139639419
2'-(2-chloro-N-(2-chlorophenyl)anilino)-6'-(dipropylamino)-3'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139834794
6'-(diethylamino)-2'-(4-ethyl-N-(4-ethylphenyl)anilino)-3'-propoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139834771
2'-(N-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 143856827
(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360871
(3S)-2'-amino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360846
2-[[7'-(N-amino-2,4-dimethylanilino)-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate
CID 129173673
10'-(diethylamino)spiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 90471691
6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 23104127
2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647853
(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 157114567

Frequently Asked Questions

What is the IUPAC name of 6'-(diethylamino)-2'-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-3'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 6'-(diethylamino)-2'-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-3'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139629894) is 6'-(diethylamino)-2'-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-3'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 6'-(diethylamino)-2'-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-3'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 6'-(diethylamino)-2'-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-3'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(OC)c(N(c3ccc(C)cc3C)c3ccc(C)cc3C)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 6'-(diethylamino)-2'-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-3'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is HLEIFWXHYJHTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N2O4/c1-8-42(9-2)29-16-17-32-37(22-29)46-38-24-39(45-7)36(23-33(38)41(32)31-13-11-10-12-30(31)40(44)47-41)43(34-18-14-25(3)20-27(34)5)35-19-15-26(4)21-28(35)6/h10-24H,8-9H2,1-7H3.
What are the key properties of 6'-(diethylamino)-2'-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-3'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
6'-(diethylamino)-2'-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-3'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 624.78 g/mol, XLogP of 9.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(diethylamino)-2'-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-3'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139629894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).